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(+)-Basellasaponin C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 03399018-7473-4ed2-82b3-208416b2dfd1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 7-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C47H68O22/c1-41(2)13-15-46(39(61)68-35-29(53)28(52)27(51)22(18-48)64-35)16-14-43(4)20(21(46)17-41)7-8-23-42(3)11-10-25(45(6,37(57)58)24(42)9-12-44(23,43)5)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)
InChI Key CSVNFXHGUWHHIF-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H68O22
Molecular Weight 985.00 g/mol
Exact Mass 984.42022379 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (+)-Basellasaponin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7784 77.84%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8113 81.13%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate - 0.5197 51.97%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7740 77.40%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8393 83.93%
Human Ether-a-go-go-Related Gene inhibition + 0.6791 67.91%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7746 77.46%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7417 74.17%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.5594 55.94%
Glucocorticoid receptor binding + 0.7465 74.65%
Aromatase binding + 0.6004 60.04%
PPAR gamma + 0.8067 80.67%
Honey bee toxicity - 0.6658 66.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9585 95.85%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.28% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.75% 93.00%
CHEMBL2581 P07339 Cathepsin D 90.87% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.84% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.29% 97.36%
CHEMBL340 P08684 Cytochrome P450 3A4 87.40% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.74% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.40% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.39% 94.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.16% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.66% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.37% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.23% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.14% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.87% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.02% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.59% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.17% 100.00%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Basella alba

Cross-Links

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PubChem 85221223
LOTUS LTS0035522
wikiData Q104969596